3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile

C16H14N2 — CID 5217687

IUPAC3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2ccccn2)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3
InChIKeyZGHILYPJFBXXNV-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.76
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile

3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 5217687) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID5217687
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2ccccn2)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3
InChIKeyZGHILYPJFBXXNV-UHFFFAOYSA-N
XLogP3.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 5217687) is 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile is Cc1ccc(C)c(C=C(C#N)c2ccccn2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is ZGHILYPJFBXXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 234.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 5217687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).